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Compile Data Set for Download or QSAR

Found 1459 hits with Last Name = 'cox' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50142570
PNG
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O
Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50142570
PNG
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O
Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50179998
PNG
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)
Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50179998
PNG
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)
Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))
BDBM50159507
PNG
(CHEMBL3785703)
Show SMILES CN1c2ccccc2OC[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C1=O
Show InChI InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human RIP1 (1 to 375 residues) in presence of increasing ATP by ADP-Glo reagent based assay


J Med Chem 59: 2163-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01898
BindingDB Entry DOI: 10.7270/Q26H4K97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA A receptor alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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0.800n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50142570
PNG
(9-(4-Methyl-thiazol-2-yl)-11-pyridin-4-yl-6,7-dihy...)
Show SMILES Cc1csc(n1)-c1cc(-c2ccncc2)c2-c3cnccc3CCCn2c1=O
Show InChI InChI=1S/C22H18N4OS/c1-14-13-28-21(25-14)18-11-17(16-4-7-23-8-5-16)20-19-12-24-9-6-15(19)3-2-10-26(20)22(18)27/h4-9,11-13H,2-3,10H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50156083
PNG
(3-tert-Butyl-7-(5-methyl-isoxazol-3-yl)-2-(2-methy...)
Show SMILES Cc1cc(no1)-c1nncc2c(c(OCc3ncnn3C)nn12)C(C)(C)C
Show InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50089636
PNG
(CHEMBL3578271)
Show SMILES C[C@@H](N1C(=O)O[C@@](Cc2ccccc2)(C1=O)c1nc2cc(Cl)ccc2[nH]1)c1ccc(F)cc1
Show InChI InChI=1S/C25H19ClFN3O3/c1-15(17-7-10-19(27)11-8-17)30-23(31)25(33-24(30)32,14-16-5-3-2-4-6-16)22-28-20-12-9-18(26)13-21(20)29-22/h2-13,15H,14H2,1H3,(H,28,29)/t15-,25-/m1/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to mineralocorticoid receptor (unknown origin)


ACS Med Chem Lett 6: 461-5 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00010
BindingDB Entry DOI: 10.7270/Q21J9CH4
More data for this
Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-5 (GABA(A))


(Homo sapiens (Human))
BDBM50179998
PNG
(7-tert-butyl-3-(2,5-difluorophenyl)-6-((2-methyl-2...)
Show SMILES Cn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1cc(F)ccc1F
Show InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
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2.30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha5 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Acyl-CoA:dihydroxyacetonephosphateacyltransferase


(Homo sapiens (Human))
BDBM50068943
PNG
((S)-2-(3-Carboxy-propionylamino)-6-hydrazino-hepta...)
Show SMILES NNC(CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C11H19N3O7/c12-14-7(11(20)21)3-1-2-6(10(18)19)13-8(15)4-5-9(16)17/h6-7,14H,1-5,12H2,(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7?/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Compound was tested for 50% inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase (DAP-AT) from E. coli.


Bioorg Med Chem Lett 8: 945-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00149-8
BindingDB Entry DOI: 10.7270/Q23F4NR8
More data for this
Ligand-Target Pair
GABA A receptor alpha-3/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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25n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha3 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-2/beta-2/gamma-2


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha2 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50067424
PNG
((S)-9-Methoxy-7-oxo-3b,4,5,6-tetrahydro-7H-2,6a,11...)
Show SMILES CCOC(=O)c1ncn-2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc-21
Show InChI InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
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49n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of GABAA alpha1 (unknown origin)


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50066789
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-iodo-pyridine | A...)
Show SMILES Ic1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat brain membrane


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Homo sapiens (Human))
BDBM50166908
PNG
(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca...)
Show SMILES C1C2CNCC1c1cc3nccnc3cc21
Show InChI InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
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60n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to alpha4beta2 nAChR in rat cortex


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
Acyl-CoA:dihydroxyacetonephosphateacyltransferase


(Homo sapiens (Human))
BDBM50068942
PNG
((S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCC(NN)C(O)=O)C(O)=O
Show InChI InChI=1S/C13H22N4O8/c1-6(18)15-9(5-10(19)20)11(21)16-7(12(22)23)3-2-4-8(17-14)13(24)25/h7-9,17H,2-5,14H2,1H3,(H,15,18)(H,16,21)(H,19,20)(H,22,23)(H,24,25)/t7-,8?,9-/m0/s1
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169n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against N-Succinyl Diaminopimelic Acid Aminotransferase from E. coli


Bioorg Med Chem Lett 8: 945-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00149-8
BindingDB Entry DOI: 10.7270/Q23F4NR8
More data for this
Ligand-Target Pair
Acyl-CoA:dihydroxyacetonephosphateacyltransferase


(Homo sapiens (Human))
BDBM50068940
PNG
((S)-2-((S)-2-Acetylamino-3-phenyl-propionylamino)-...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC(NN)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H26N4O6/c1-11(23)20-15(10-12-6-3-2-4-7-12)16(24)21-13(17(25)26)8-5-9-14(22-19)18(27)28/h2-4,6-7,13-15,22H,5,8-10,19H2,1H3,(H,20,23)(H,21,24)(H,25,26)(H,27,28)/t13-,14?,15-/m0/s1
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556n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against N-Succinyl Diaminopimelic Acid Aminotransferase from E. coli


Bioorg Med Chem Lett 8: 945-50 (1999)


Article DOI: 10.1016/s0960-894x(98)00149-8
BindingDB Entry DOI: 10.7270/Q23F4NR8
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363992
PNG
(CHEMBL1950043)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O)[C@@H](C)O
Show InChI InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
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2.72E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Mixed type inhibition of human aurora A using kemptide as a substrate by double reciprocal plot analysis


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
BindingDB Entry DOI: 10.7270/Q2VD6ZXG
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363992
PNG
(CHEMBL1950043)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O)[C@@H](C)O
Show InChI InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
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3.15E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human aurora-A using kemptide as a substrate by double reciprocal plot analysis


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
BindingDB Entry DOI: 10.7270/Q2VD6ZXG
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Rattus norvegicus)
BDBM50273316
PNG
(CHEMBL509495 | N-dansyl-Tyr-Val-D-Ala)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)N[C@H](C)C(O)=O
Show InChI InChI=1S/C29H36N4O7S/c1-17(2)26(28(36)30-18(3)29(37)38)31-27(35)23(16-19-12-14-20(34)15-13-19)32-41(39,40)25-11-7-8-21-22(25)9-6-10-24(21)33(4)5/h6-15,17-18,23,26,32,34H,16H2,1-5H3,(H,30,36)(H,31,35)(H,37,38)/t18-,23+,26+/m1/s1
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4.70E+5n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant peptidylglycine alpha-amidating monooxygenase assessed as inhibition of N-dansyl-Tyr-Val-Gly amidation


Bioorg Med Chem 16: 10061-74 (2008)


Article DOI: 10.1016/j.bmc.2008.10.013
BindingDB Entry DOI: 10.7270/Q22R3RHS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84559
PNG
(Phosphate analogue, (s)-14)
Show SMILES ON1[C@H](COP(O)(O)=O)COC1=O
Show InChI InChI=1S/C4H8NO7P/c6-4-5(7)3(1-11-4)2-12-13(8,9)10/h3,7H,1-2H2,(H2,8,9,10)/t3-/m0/s1
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7.50E+5 -18.6n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Rattus norvegicus)
BDBM50273962
PNG
(CHEMBL445286 | Phenylthioacetylglycine)
Show SMILES OC(=O)CNC(=S)Cc1ccccc1
Show InChI InChI=1S/C10H11NO2S/c12-10(13)7-11-9(14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
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3.80E+6n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant peptidylglycine alpha-amidating monooxygenase assessed as inhibition of N-dansyl-Tyr-Val-Gly amidation


Bioorg Med Chem 16: 10061-74 (2008)


Article DOI: 10.1016/j.bmc.2008.10.013
BindingDB Entry DOI: 10.7270/Q22R3RHS
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM50032981
PNG
((3-Amino-propyl)-phosphonic acid | CHEMBL286077 | ...)
Show SMILES NCCCP(O)(O)=O
Show InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
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4.00E+6 -14.2n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84560
PNG
(Phosphate analogue, (S)-21)
Show SMILES OP(O)(=O)OC[C@@H]1COC(=O)N1
Show InChI InChI=1S/C4H8NO6P/c6-4-5-3(1-10-4)2-11-12(7,8)9/h3H,1-2H2,(H,5,6)(H2,7,8,9)/t3-/m0/s1
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4.10E+6 -14.2n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84558
PNG
(Phosphate analogue, 9)
Show SMILES CC(=O)NCCCP(O)(O)=O
Show InChI InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)
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6.50E+6 -13.0n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
1-deoxy-D-xylulose 5-phosphate reductoisomerase


(Escherichia coli)
BDBM84557
PNG
(Phosphate analogue, 6)
Show SMILES CCP(O)(O)=O
Show InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)
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1.80E+7 -10.4n/an/an/an/an/a8.037



University of Bristol



Assay Description
The assay was monitored spectrophotometrically through the consumption of beta-NADPH. The inhibitor assays contained inhibitor at concentrations of ...


Chembiochem 6: 1866-74 (2005)


Article DOI: 10.1002/cbic.200500061
BindingDB Entry DOI: 10.7270/Q26D5RHB
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50415001
PNG
(CHEMBL570015 | GSK-256066 | GSK-256066 (3))
Show SMILES COc1cccc(Nc2c(cnc3c(C)cc(cc23)S(=O)(=O)c2cccc(c2)C(=O)N(C)C)C(N)=O)c1
Show InChI InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
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n/an/a>0.0100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50426571
PNG
(CHEMBL2324343)
Show SMILES C[C@H](CN)n1ccc2c(NC(=O)Cc3ccc(c(F)c3)C(F)(F)F)c(C)ccc2c1=O
Show InChI InChI=1S/C22H21F4N3O2/c1-12-3-5-16-15(7-8-29(21(16)31)13(2)11-27)20(12)28-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13H,10-11,27H2,1-2H3,(H,28,30)/t13-/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of P2X7 receptor (unknown origin) assessed as inhibition of IL1beta production


J Med Chem 56: 593-624 (2013)


Article DOI: 10.1021/jm3011433
BindingDB Entry DOI: 10.7270/Q23B61GZ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017300
PNG
(CHEMBL3287987)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCCOCC1
Show InChI InChI=1S/C36H41FN6O5/c1-23-17-33(41-42(23)2)35(46)40-28-9-7-27(8-10-28)39-34(45)32-20-26(37)21-38-36(32)48-30-6-3-5-24(19-30)31-12-11-29(44)18-25(31)22-43-13-4-15-47-16-14-43/h3,5-6,11-12,17-21,27-28,44H,4,7-10,13-16,22H2,1-2H3,(H,39,45)(H,40,46)/t27-,28+
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n/an/a 0.0100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017296
PNG
(CHEMBL3287739)
Show SMILES Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1
Show InChI InChI=1S/C35H39FN6O5/c1-22-16-32(40-41(22)2)34(45)39-27-8-6-26(7-9-27)38-33(44)31-19-25(36)20-37-35(31)47-29-5-3-4-23(18-29)30-11-10-28(43)17-24(30)21-42-12-14-46-15-13-42/h3-5,10-11,16-20,26-27,43H,6-9,12-15,21H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+
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n/an/a 0.0158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017304
PNG
(CHEMBL3287991)
Show SMILES Cc1csc(n1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1
Show InChI InChI=1S/C34H36FN5O5S/c1-21-20-46-34(37-21)32(43)39-26-7-5-25(6-8-26)38-31(42)30-17-24(35)18-36-33(30)45-28-4-2-3-22(16-28)29-10-9-27(41)15-23(29)19-40-11-13-44-14-12-40/h2-4,9-10,15-18,20,25-26,41H,5-8,11-14,19H2,1H3,(H,38,42)(H,39,43)/t25-,26+
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n/an/a 0.0158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017308
PNG
(CHEMBL3287995)
Show SMILES Cc1cccc2nc(cn12)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1
Show InChI InChI=1S/C38H39FN6O5/c1-24-4-2-7-35-43-34(23-45(24)35)37(48)42-29-10-8-28(9-11-29)41-36(47)33-20-27(39)21-40-38(33)50-31-6-3-5-25(19-31)32-13-12-30(46)18-26(32)22-44-14-16-49-17-15-44/h2-7,12-13,18-21,23,28-29,46H,8-11,14-17,22H2,1H3,(H,41,47)(H,42,48)/t28-,29+
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n/an/a 0.0158n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(RAT)
BDBM50017294
PNG
(CHEMBL3288029)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3nc(C)cs3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C41H50FN7O4S/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51)/t26-,27+,33-,34+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat PDE4B


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017303
PNG
(CHEMBL3287990)
Show SMILES Cc1nc(cs1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCCOCC1
Show InChI InChI=1S/C35H38FN5O5S/c1-22-38-32(21-47-22)34(44)40-27-8-6-26(7-9-27)39-33(43)31-18-25(36)19-37-35(31)46-29-5-2-4-23(17-29)30-11-10-28(42)16-24(30)20-41-12-3-14-45-15-13-41/h2,4-5,10-11,16-19,21,26-27,42H,3,6-9,12-15,20H2,1H3,(H,39,43)(H,40,44)/t26-,27+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017307
PNG
(CHEMBL3287994)
Show SMILES Cc1cccc(n1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCCOCC1
Show InChI InChI=1S/C37H40FN5O5/c1-24-5-2-8-34(40-24)36(46)42-29-11-9-28(10-12-29)41-35(45)33-21-27(38)22-39-37(33)48-31-7-3-6-25(20-31)32-14-13-30(44)19-26(32)23-43-15-4-17-47-18-16-43/h2-3,5-8,13-14,19-22,28-29,44H,4,9-12,15-18,23H2,1H3,(H,41,45)(H,42,46)/t28-,29+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017313
PNG
(CHEMBL3287999)
Show SMILES Oc1ccc(c(CN2CCCOCC2)c1)-c1cccc(Oc2ncc(F)cc2C(=O)N[C@@H]2CC[C@@H](CC2)NC(=O)c2cn3cc(F)ccc3n2)c1
Show InChI InChI=1S/C38H38F2N6O5/c39-26-5-12-35-44-34(23-46(35)22-26)37(49)43-29-8-6-28(7-9-29)42-36(48)33-19-27(40)20-41-38(33)51-31-4-1-3-24(18-31)32-11-10-30(47)17-25(32)21-45-13-2-15-50-16-14-45/h1,3-5,10-12,17-20,22-23,28-29,47H,2,6-9,13-16,21H2,(H,42,48)(H,43,49)/t28-,29+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017335
PNG
(CHEMBL3288024)
Show SMILES C[C@H]1CN(Cc2cc(ccc2O)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)n(C)n3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C37H44FN7O4/c1-22-19-45(20-23(2)40-22)21-27-15-26(8-13-34(27)46)25-6-5-7-31(16-25)49-37-32(17-28(38)18-39-37)35(47)41-29-9-11-30(12-10-29)42-36(48)33-14-24(3)44(4)43-33/h5-8,13-18,22-23,29-30,40,46H,9-12,19-21H2,1-4H3,(H,41,47)(H,42,48)/t22-,23+,29-,30+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017338
PNG
(CHEMBL3288027)
Show SMILES C[C@H]1CN(CCCc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)n(C)n3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C39H48FN7O3/c1-25-23-47(24-26(2)42-25)18-6-7-28-10-12-29(13-11-28)30-8-5-9-34(20-30)50-39-35(21-31(40)22-41-39)37(48)43-32-14-16-33(17-15-32)44-38(49)36-19-27(3)46(4)45-36/h5,8-13,19-22,25-26,32-33,42H,6-7,14-18,23-24H2,1-4H3,(H,43,48)(H,44,49)/t25-,26+,32-,33+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50017294
PNG
(CHEMBL3288029)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3nc(C)cs3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C41H50FN7O4S/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51)/t26-,27+,33-,34+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human PDE4D using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(RAT)
BDBM50017295
PNG
(CHEMBL3288030)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)ccc3O)c2)C[C@@H](C)N1
Show InChI InChI=1S/C44H53FN6O5/c1-28-7-14-41(52)39(19-28)42(53)48-35-9-11-36(12-10-35)49-43(54)40-22-34(45)23-46-44(40)56-37-6-4-5-32(21-37)38-13-8-31(26-51-24-29(2)47-30(3)25-51)20-33(38)27-50-15-17-55-18-16-50/h4-8,13-14,19-23,29-30,35-36,47,52H,9-12,15-18,24-27H2,1-3H3,(H,48,53)(H,49,54)/t29-,30+,35-,36+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of rat PDE4B


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017301
PNG
(CHEMBL3287988)
Show SMILES Cc1nc(cs1)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1
Show InChI InChI=1S/C34H36FN5O5S/c1-21-37-31(20-46-21)33(43)39-26-7-5-25(6-8-26)38-32(42)30-17-24(35)18-36-34(30)45-28-4-2-3-22(16-28)29-10-9-27(41)15-23(29)19-40-11-13-44-14-12-40/h2-4,9-10,15-18,20,25-26,41H,5-8,11-14,19H2,1H3,(H,38,42)(H,39,43)/t25-,26+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017294
PNG
(CHEMBL3288029)
Show SMILES C[C@H]1CN(Cc2ccc(c(CN3CCOCC3)c2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3nc(C)cs3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C41H50FN7O4S/c1-26-21-49(22-27(2)44-26)23-29-7-12-36(31(17-29)24-48-13-15-52-16-14-48)30-5-4-6-35(18-30)53-40-37(19-32(42)20-43-40)38(50)46-33-8-10-34(11-9-33)47-39(51)41-45-28(3)25-54-41/h4-7,12,17-20,25-27,33-34,44H,8-11,13-16,21-24H2,1-3H3,(H,46,50)(H,47,51)/t26-,27+,33-,34+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50017324
PNG
(CHEMBL3288012)
Show SMILES C[C@H]1CN(Cc2ccc(cc2)-c2cccc(Oc3ncc(F)cc3C(=O)N[C@@H]3CC[C@@H](CC3)NC(=O)c3cc(C)n(C)n3)c2)C[C@@H](C)N1
Show InChI InChI=1S/C37H44FN7O3/c1-23-20-45(21-24(2)40-23)22-26-8-10-27(11-9-26)28-6-5-7-32(17-28)48-37-33(18-29(38)19-39-37)35(46)41-30-12-14-31(15-13-30)42-36(47)34-16-25(3)44(4)43-34/h5-11,16-19,23-24,30-31,40H,12-15,20-22H2,1-4H3,(H,41,46)(H,42,47)/t23-,24+,30-,31+
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis


J Med Chem 57: 4661-76 (2014)


Article DOI: 10.1021/jm5001216
BindingDB Entry DOI: 10.7270/Q2708302
More data for this
Ligand-Target Pair
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